MMsINC Database Search


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MMsINC code: MMs00978496

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂S

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)NC3CCCCC3)c2cc1

InChI:

InChI=1/C18H21ClN2O2S/c1-21-15-9-12(19)7-8-14(15)16(10-18(21)23)24-11-17(22)20-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.913 kcal/mol

Physical Properties
Molecular Weight: 364.897 g/mol	logS: -5.54463	SlogP: 3.8394	Reactive groups: 0

Topological Properties
Globularity: 0.0250227	Sterimol/B1: 2.74628	Sterimol/B2: 3.1228	Sterimol/B3: 3.61335
Sterimol/B4: 7.49396	Sterimol/L: 19.2512

Surface and Volume Properties
Accessible surface: 609.45	Positive charged surface: 374.608	Negative charged surface: 234.842	Volume: 334.75
Hydrophobic surface: 497.872	Hydrophilic surface: 111.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.